triticonazole_E_CONF10_gas

Title:	triticonazole_E_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205665
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C17H20ClN3O
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

42
triticonazole_E_CONF10_gas
O	0.888649	0.553709	-1.239625
N	0.938904	-2.252505	-0.525459
N	0.920748	-3.027070	0.562772
N	-0.969848	-3.286444	-0.613771
C	3.221737	0.818920	-0.428520
C	1.860066	0.051964	-0.371906
C	3.961498	0.272694	0.807841
C	1.562786	0.116715	1.111114
C	2.867214	-0.123039	1.822996
C	2.066638	-1.407171	-0.813804
C	2.963239	2.318249	-0.260451
C	3.994865	0.604491	-1.723854
C	0.439601	0.466604	1.729852
C	-0.197868	-2.414042	-1.214612
C	-0.239818	-3.630398	0.467734
H	4.648993	1.015638	1.214650
H	4.575719	-0.590462	0.541904
H	2.924003	0.450929	2.747989
H	2.948340	-1.176149	2.103850
H	2.930395	-1.862461	-0.333365
H	2.240701	-1.425386	-1.890376
H	2.424100	2.550541	0.660161
H	3.912326	2.855255	-0.223179
H	2.396537	2.724747	-1.099222
H	4.303986	-0.431934	-1.865900
H	3.404380	0.904748	-2.591092
H	4.905337	1.206349	-1.724674
H	0.391697	1.260926	-0.819348
H	-0.417013	-1.878798	-2.124462
H	-0.569090	-4.348751	1.202125
C	-0.868946	0.796318	1.118287
C	-3.337687	1.448392	0.005273
C	-1.782509	-0.197032	0.779966
C	-1.232075	2.126968	0.913186
C	-2.456704	2.459323	0.353135
C	-3.009061	0.119313	0.220005
H	-1.535932	-1.234228	0.954701
H	-0.545841	2.917878	1.191932
H	-2.722739	3.494659	0.190765
H	-3.700632	-0.666835	-0.049435
Cl	-4.864237	1.851076	-0.696659
H	0.477016	0.547491	2.813989

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C6	1.395828
O1	H28	0.961119
N2	C10	1.438581
N2	C14	1.339133
N2	N3	1.335862
N3	C15	1.311469
N4	C15	1.349408
N4	C14	1.310743
C5	C6	1.563833
C5	C7	1.540843
C5	C11	1.530704
C5	C12	1.523679
C6	C10	1.538513
C6	C8	1.513908
C7	C9	1.544216
C7	H17	1.092258
C7	H16	1.090921
C8	C9	1.505254
C8	C13	1.329212
C9	H19	1.092932
C9	H18	1.090081
C10	H21	1.090705
C10	H20	1.088203
C11	H22	1.091859
C11	H23	1.091114
C11	H24	1.090838
C12	H27	1.091418
C12	H26	1.091297
C12	H25	1.090830
C13	C31	1.481559
C13	H42	1.087794
C14	H29	1.078118
C15	H30	1.078787
C31	C34	1.394474
C31	C33	1.391331
C32	Cl41	1.727778
C32	C36	1.385841
C32	C35	1.385323
C33	C36	1.384941
C33	H37	1.080328
C34	C35	1.387023
C34	H38	1.083584
C35	H39	1.081230
C36	H40	1.081155

Total SCF energy

	Value	Units
Total Energy	-1359.59295481	Eh
Nuclear Repulsion	2009.73123587	Eh
Electronic Energy	-3369.32419068	Eh
One Electron Energy	-5850.32170597	Eh
Two Electron Energy	2480.99751529	Eh
Potential Energy	-2714.58748853	Eh
Kinetic Energy	1354.99453372	Eh
Virial Ratio	2.00339368
Dispersion correction	-0.026227822	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.20570	-35.65836	1.54734
y	3.02430	-2.12897	0.89533
z	1.61900	-1.37538	0.24362
μ [Debye]			4.58599

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.59295481	Eh
Nuclear Repulsion	2009.73123587	Eh
Dispersion correction	-0.026227822	Eh

Report data

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